6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 694081
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-20-16-11-22(10-15(16)17(23)21-12)18(24)14-6-4-5-13(9-14)7-8-19(2,3)25/h4-6,9,25H,7-8,10-11H2,1-3H3,(H,20,21,23)
• InChIKey: SKKQFJKLSCCCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7321998
• LogD (pH = 7.4): 0.72607505
• Log P: 0.7322823
• Molar Refractivity: 96.4804 cm^3
• Polarizability: 36.051945 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.16
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4